vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.26 14:35:00 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 7 2.77 11 2.77 5 2.77 19 2.80 17 2.80 18 2.81 2 0.411 0.913 0.001- 11 2.77 15 2.77 8 2.77 1 2.77 3 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.79 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 8 2.77 12 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 1 2.77 6 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79 32 2.82 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79 29 2.81 8 0.161 0.163 0.001- 2 2.77 4 2.77 16 2.77 6 2.77 15 2.77 5 2.77 22 2.80 24 2.80 23 2.80 9 0.911 0.913 0.001- 6 2.77 13 2.77 12 2.77 10 2.77 4 2.77 11 2.77 30 2.79 28 2.79 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 12 2.77 5 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 16 2.77 10 2.77 14 2.78 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 14 2.77 15 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.81 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 3 2.77 16 2.77 12 2.78 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 16 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 20 2.79 27 2.79 22 2.80 17 0.744 0.746 0.080- 19 2.77 36 2.77 30 2.77 21 2.77 40 2.77 38 2.77 20 2.77 28 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.495 0.080- 36 2.75 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78 44 2.78 7 2.79 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.77 21 2.77 17 2.77 38 2.77 23 2.77 41 2.77 25 2.78 26 2.78 18 2.78 3 2.79 1 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.76 18 2.77 36 2.77 17 2.77 28 2.77 22 2.77 27 2.77 24 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 30 2.77 17 2.77 31 2.77 22 2.77 37 2.77 38 2.77 11 2.80 15 2.80 2 2.81 22 0.244 0.246 0.080- 33 2.76 35 2.76 23 2.77 27 2.77 21 2.77 31 2.77 24 2.77 20 2.77 39 2.78 15 2.79 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 39 2.77 21 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 2 2.80 8 2.80 24 0.995 0.245 0.080- 35 2.75 23 2.77 29 2.77 44 2.77 22 2.77 20 2.77 18 2.77 32 2.78 46 2.78 6 2.79 8 2.80 5 2.81 25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 26 2.77 42 2.77 27 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78 47 2.78 4 2.80 12 2.80 3 2.80 27 0.244 0.495 0.079- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 26 2.77 20 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.994 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 27 2.77 20 2.77 30 2.77 17 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 24 2.77 18 2.77 31 2.77 32 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.79 11 2.80 13 2.81 31 0.495 0.246 0.080- 33 2.76 42 2.77 30 2.77 21 2.77 22 2.77 27 2.77 25 2.77 29 2.77 37 2.78 13 2.80 15 2.80 14 2.80 32 0.995 0.995 0.081- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78 47 2.78 9 2.80 4 2.80 6 2.82 33 0.329 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 51 2.77 27 2.78 34 2.78 49 2.78 42 2.78 35 2.79 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.76 27 2.76 47 2.77 36 2.77 35 2.77 43 2.78 33 2.78 40 2.78 51 2.79 55 2.80 53 2.81 35 0.077 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.79 58 2.81 57 2.82 36 0.828 0.578 0.157- 18 2.75 41 2.76 17 2.77 55 2.77 35 2.77 20 2.77 34 2.77 44 2.77 38 2.77 40 2.78 58 2.81 64 2.81 37 0.578 0.078 0.158- 33 2.77 30 2.77 40 2.77 42 2.77 21 2.77 48 2.77 38 2.77 39 2.78 31 2.78 50 2.80 52 2.80 56 2.80 38 0.578 0.828 0.158- 19 2.77 45 2.77 17 2.77 40 2.77 21 2.77 41 2.77 36 2.77 37 2.77 39 2.77 61 2.80 56 2.80 64 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 23 2.77 35 2.77 38 2.77 46 2.77 37 2.78 22 2.78 50 2.80 57 2.80 61 2.81 40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 28 2.77 17 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 56 2.81 54 2.81 41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 42 2.77 62 2.77 38 2.77 19 2.77 44 2.78 43 2.78 45 2.79 64 2.81 60 2.82 42 0.579 0.328 0.158- 29 2.76 44 2.76 31 2.77 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.81 52 2.82 43 0.328 0.578 0.157- 25 2.76 26 2.76 47 2.76 27 2.76 33 2.77 34 2.78 41 2.78 42 2.78 45 2.79 62 2.79 49 2.80 53 2.80 44 0.829 0.327 0.158- 42 2.76 35 2.76 46 2.76 29 2.76 48 2.77 24 2.77 36 2.77 41 2.78 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 46 2.76 23 2.76 26 2.76 39 2.76 19 2.77 38 2.77 47 2.77 62 2.78 43 2.79 41 2.79 61 2.81 63 2.82 46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.76 35 2.77 39 2.77 47 2.78 24 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.079 0.827 0.159- 43 2.76 34 2.77 45 2.77 40 2.77 48 2.78 53 2.78 46 2.78 32 2.78 26 2.78 28 2.78 63 2.79 54 2.80 48 0.828 0.078 0.158- 32 2.76 40 2.76 46 2.76 44 2.77 42 2.77 37 2.77 30 2.77 47 2.78 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.409 0.236- 66 2.72 52 2.76 50 2.77 60 2.77 42 2.78 33 2.78 53 2.78 43 2.80 51 2.80 62 2.80 50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.78 57 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.409 0.235- 57 2.75 35 2.76 58 2.76 50 2.77 33 2.77 53 2.79 34 2.79 55 2.79 49 2.80 52 0.662 0.160 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.162 0.660 0.237- 47 2.78 49 2.78 54 2.79 55 2.79 51 2.79 63 2.79 62 2.79 43 2.80 34 2.81 54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.79 47 2.80 48 2.80 40 2.81 55 0.909 0.661 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.911 0.237- 50 2.76 55 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80 40 2.81 57 0.161 0.160 0.237- 51 2.75 63 2.76 59 2.77 61 2.77 58 2.78 50 2.78 46 2.79 39 2.80 35 2.82 58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 36 2.81 35 2.81 59 0.911 0.161 0.237- 57 2.77 52 2.77 60 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.237- 58 2.75 59 2.77 49 2.77 64 2.77 52 2.78 62 2.78 44 2.80 42 2.81 41 2.82 61 0.411 0.911 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.81 45 2.81 62 0.412 0.662 0.235- 66 2.26 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79 53 2.79 49 2.80 63 0.161 0.911 0.237- 57 2.76 59 2.77 62 2.77 61 2.77 54 2.78 53 2.79 47 2.79 46 2.80 45 2.82 64 0.661 0.661 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 41 2.81 36 2.81 65 0.576 0.361 0.327- 71 1.14 66 1.97 66 0.456 0.552 0.304- 69 0.99 65 1.97 62 2.26 49 2.72 67 0.243 0.507 0.331- 70 0.97 68 1.56 68 0.103 0.650 0.331- 70 0.96 67 1.56 69 0.431 0.564 0.337- 66 0.99 70 0.153 0.560 0.316- 68 0.96 67 0.97 71 0.598 0.353 0.366- 65 1.14 72 0.337 0.465 0.388- 73 0.466 0.469 0.388- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660617340 0.663016680 0.000742740 0.410854440 0.913067740 0.000583610 0.410838930 0.663132830 0.000876950 0.160706370 0.913042340 0.001116540 0.910520190 0.412907670 0.000762470 0.910964320 0.162680120 0.001105140 0.660880910 0.412941860 0.000928050 0.160867980 0.162858570 0.000648030 0.910729480 0.913030360 0.001260080 0.910400180 0.663230260 0.000653640 0.660573330 0.913015730 0.000828090 0.160704830 0.663128770 0.000754200 0.660885750 0.162752850 0.000982770 0.411070370 0.412818930 0.000843600 0.410938170 0.162760300 0.000861470 0.160789210 0.412855120 0.000564710 0.744204650 0.745784890 0.079804890 0.744532120 0.495354200 0.079917360 0.494328750 0.746057040 0.079763740 0.994148700 0.495619060 0.079341020 0.494435680 0.995678550 0.079997720 0.244494190 0.245633280 0.079669820 0.244540150 0.996004290 0.079758390 0.994737710 0.245107280 0.079883140 0.494487330 0.495657540 0.079799680 0.244191570 0.745626660 0.079912190 0.244429100 0.495394470 0.079451030 0.994488470 0.745508750 0.079934310 0.744908400 0.245073140 0.080031960 0.744288380 0.995572660 0.080171470 0.494572490 0.245501680 0.079958400 0.994913380 0.994702250 0.080575080 0.328502000 0.327709150 0.157315280 0.077713300 0.577824840 0.156778790 0.077269240 0.327763600 0.157125810 0.827717690 0.577812240 0.157282060 0.578145000 0.078477060 0.157938740 0.577888210 0.828374630 0.157766070 0.327695540 0.078685560 0.157715000 0.827602500 0.829008970 0.157648390 0.578508080 0.577990150 0.157406390 0.579326760 0.327804940 0.157506390 0.327873750 0.578148030 0.157108540 0.828509620 0.327255290 0.157843090 0.327271690 0.829699690 0.157308820 0.077752870 0.078038550 0.157976960 0.078638860 0.827044980 0.158574520 0.828495590 0.077811510 0.158181320 0.413082940 0.408977120 0.235678110 0.411682210 0.160064950 0.236945020 0.160395620 0.408651310 0.234948730 0.661930920 0.160420000 0.237245230 0.161756150 0.659601610 0.236515130 0.910851670 0.911103520 0.237400180 0.909332610 0.661479200 0.235406950 0.661047030 0.911288850 0.237083180 0.161055260 0.160263310 0.236914210 0.910622030 0.410765660 0.236736700 0.911313790 0.160735370 0.237414920 0.662220190 0.410748440 0.237097890 0.411287320 0.911429880 0.236929500 0.411977290 0.662494100 0.235231330 0.161497140 0.911423580 0.237262230 0.661189010 0.661324660 0.236901870 0.576159810 0.360976190 0.326930840 0.455650750 0.551999190 0.303796230 0.242890290 0.507062200 0.331123230 0.103232580 0.649557470 0.330951750 0.430736040 0.564486550 0.336770100 0.152883500 0.560117550 0.315960420 0.597717880 0.352603780 0.365586090 0.336900780 0.464731410 0.388213090 0.465797730 0.469048480 0.387780000 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66061734 0.66301668 0.00074274 0.41085444 0.91306774 0.00058361 0.41083893 0.66313283 0.00087695 0.16070637 0.91304234 0.00111654 0.91052019 0.41290767 0.00076247 0.91096432 0.16268012 0.00110514 0.66088091 0.41294186 0.00092805 0.16086798 0.16285857 0.00064803 0.91072948 0.91303036 0.00126008 0.91040018 0.66323026 0.00065364 0.66057333 0.91301573 0.00082809 0.16070483 0.66312877 0.00075420 0.66088575 0.16275285 0.00098277 0.41107037 0.41281893 0.00084360 0.41093817 0.16276030 0.00086147 0.16078921 0.41285512 0.00056471 0.74420465 0.74578489 0.07980489 0.74453212 0.49535420 0.07991736 0.49432875 0.74605704 0.07976374 0.99414870 0.49561906 0.07934102 0.49443568 0.99567855 0.07999772 0.24449419 0.24563328 0.07966982 0.24454015 0.99600429 0.07975839 0.99473771 0.24510728 0.07988314 0.49448733 0.49565754 0.07979968 0.24419157 0.74562666 0.07991219 0.24442910 0.49539447 0.07945103 0.99448847 0.74550875 0.07993431 0.74490840 0.24507314 0.08003196 0.74428838 0.99557266 0.08017147 0.49457249 0.24550168 0.07995840 0.99491338 0.99470225 0.08057508 0.32850200 0.32770915 0.15731528 0.07771330 0.57782484 0.15677879 0.07726924 0.32776360 0.15712581 0.82771769 0.57781224 0.15728206 0.57814500 0.07847706 0.15793874 0.57788821 0.82837463 0.15776607 0.32769554 0.07868556 0.15771500 0.82760250 0.82900897 0.15764839 0.57850808 0.57799015 0.15740639 0.57932676 0.32780494 0.15750639 0.32787375 0.57814803 0.15710854 0.82850962 0.32725529 0.15784309 0.32727169 0.82969969 0.15730882 0.07775287 0.07803855 0.15797696 0.07863886 0.82704498 0.15857452 0.82849559 0.07781151 0.15818132 0.41308294 0.40897712 0.23567811 0.41168221 0.16006495 0.23694502 0.16039562 0.40865131 0.23494873 0.66193092 0.16042000 0.23724523 0.16175615 0.65960161 0.23651513 0.91085167 0.91110352 0.23740018 0.90933261 0.66147920 0.23540695 0.66104703 0.91128885 0.23708318 0.16105526 0.16026331 0.23691421 0.91062203 0.41076566 0.23673670 0.91131379 0.16073537 0.23741492 0.66222019 0.41074844 0.23709789 0.41128732 0.91142988 0.23692950 0.41197729 0.66249410 0.23523133 0.16149714 0.91142358 0.23726223 0.66118901 0.66132466 0.23690187 0.57615981 0.36097619 0.32693084 0.45565075 0.55199919 0.30379623 0.24289029 0.50706220 0.33112323 0.10323258 0.64955747 0.33095175 0.43073604 0.56448655 0.33677010 0.15288350 0.56011755 0.31596042 0.59771788 0.35260378 0.36558609 0.33690078 0.46473141 0.38821309 0.46579773 0.46904848 0.38778000 position of ions in cartesian coordinates (Angst): 10.99959677 6.36597869 0.02157839 9.61664607 8.76685300 0.01695528 8.23097268 6.36709391 0.02547751 6.84313892 8.76660913 0.03243818 12.38377783 3.96454796 0.02215159 11.00157819 1.56197907 0.03210698 9.61624193 3.96487624 0.02696209 2.68632520 1.56369246 0.01882683 15.15850284 8.76649410 0.03660836 13.77009781 6.36802938 0.01898982 12.38496582 8.76635363 0.02405801 5.45773871 6.36705492 0.02191133 8.22938557 1.56267739 0.02855184 6.84593629 3.96369592 0.02450862 5.45828334 1.56274892 0.02502778 4.07129501 3.96404340 0.01640619 12.38514217 7.16068066 2.31852457 11.00052303 4.75616131 2.32179210 9.61630199 7.16329371 2.31732907 13.76946504 4.75870437 2.30504803 11.00125163 9.56004369 2.32412675 4.07233791 2.35845684 2.31460046 8.23249090 9.56317130 2.31717364 12.38729605 2.35340643 2.32079792 8.22998329 4.75907384 2.31837321 6.84067060 7.15916140 2.32164190 5.45615468 4.75654796 2.30824409 15.15848279 7.15802929 2.32228454 9.61727452 2.35307864 2.32512150 13.77075624 9.55902698 2.32917461 6.84420120 2.35719328 2.32298441 16.54458518 9.55066971 2.34090045 5.45870740 3.14651128 4.57038839 4.06474203 5.54800615 4.55480206 2.67361705 3.14703409 4.56488382 12.37989497 5.54788517 4.56942326 6.84486870 0.75350034 4.58850140 10.99904064 7.95366904 4.58348492 4.06931669 0.75550226 4.58200122 13.77111413 7.95975968 4.58006603 9.61791947 5.54959338 4.57303535 8.24010714 3.14743101 4.57594059 6.84003722 5.55110927 4.56438209 10.99972534 3.14215353 4.58572254 8.22782604 7.96639165 4.57020071 1.29464093 0.74928997 4.58961179 5.45654276 7.94090236 4.60697234 9.61679092 0.74711003 4.59554894 6.84695257 3.92680864 6.84701764 5.45159090 1.53686942 6.88382443 4.04362771 3.92368037 6.82582739 8.22804123 1.54027845 6.89254625 5.44984196 6.33318877 6.87133509 15.14917621 8.74799347 6.89704792 13.74855486 6.35121652 6.83913978 12.38064481 8.74977293 6.88783831 2.67401486 1.53877398 6.88292932 12.37303280 3.94398137 6.87777223 10.99467211 1.54330648 6.89747616 9.61893128 3.94381604 6.88826567 9.61236597 8.75112703 6.88337353 8.24005279 6.36096112 6.83403760 6.84293259 8.75106654 6.89304014 10.99655519 6.34973270 6.88257082 8.38887862 3.46592597 9.49812958 8.11173313 5.30004023 8.82601335 5.50377352 4.86857609 9.61992862 4.74531788 6.23674959 9.61494671 7.90472930 5.41993807 9.78398382 4.79998697 5.37798896 9.17941241 8.58147873 3.38553798 10.62115784 6.31139973 4.46213548 11.27852677 7.76439864 4.50358598 11.26594446 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4606 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4227437E+04 (-0.2538914E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14346.096525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007311 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963800 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -404417.19347081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.02932635 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00144882 eigenvalues EBANDS = 2473.02170233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.43745640 eV energy without entropy = 4227.43890522 energy(sigma->0) = 4227.43793934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4330982E+04 (-0.3925131E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14346.096525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007311 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963800 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -404417.19347081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.02932635 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00261609 eigenvalues EBANDS = -1857.96392657 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.54410759 eV energy without entropy = -103.54672368 energy(sigma->0) = -103.54497962 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) :-0.3224933E+03 (-0.3018274E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14346.096525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007311 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963800 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -404417.19347081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.02932635 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00645475 eigenvalues EBANDS = -2180.46109787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.03744023 eV energy without entropy = -426.04389498 energy(sigma->0) = -426.03959182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.8453704E+01 (-0.8357202E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14346.096525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007311 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963800 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -404417.19347081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.02932635 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00879183 eigenvalues EBANDS = -2188.91713874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.49114403 eV energy without entropy = -434.49993586 energy(sigma->0) = -434.49407464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11336 total energy-change (2. order) :-0.2902349E+00 (-0.2892959E+00) number of electron 674.0000010 magnetization 69.7848050 augmentation part 188.6560320 magnetization 54.6000443 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14346.096525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10000E+02 rms(broyden)= 0.10000E+02 rms(prec ) = 0.10069E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963800 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -404417.19347081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.02932635 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00889095 eigenvalues EBANDS = -2189.20747280 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.78137896 eV energy without entropy = -434.79026991 energy(sigma->0) = -434.78434261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9713 total energy-change (2. order) : 0.5743809E+02 (-0.1154897E+02) number of electron 674.0000010 magnetization 66.5517200 augmentation part 198.6324968 magnetization 48.1219903 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.228811 electrons x Angstroem Tr[quadrupol] -14336.458204 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001532 eV added-field ion interaction 1.937238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68601E+01 rms(broyden)= 0.68599E+01 rms(prec ) = 0.70967E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0564 1.0564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.58803395 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403674.67970171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.30798399 PAW double counting = 52111.81775607 -50403.13168594 entropy T*S EENTRO = 0.00015629 eigenvalues EBANDS = -2794.31561416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.34328586 eV energy without entropy = -377.34344215 energy(sigma->0) = -377.34333796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10263 total energy-change (2. order) :-0.1760289E+03 (-0.2074542E+02) number of electron 674.0000010 magnetization 64.0701180 augmentation part 192.3138089 magnetization 50.0153804 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.996200 electrons x Angstroem Tr[quadrupol] -14356.347137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.262633 eV added-field ion interaction -52.186171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10013E+02 rms(broyden)= 0.10013E+02 rms(prec ) = 0.12018E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8411 1.3706 0.3116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.20352238 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -404450.29358796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.06241489 PAW double counting = 57169.28714475 -55505.15005892 entropy T*S EENTRO = -0.00634443 eigenvalues EBANDS = -2082.54503372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -553.37215737 eV energy without entropy = -553.36581294 energy(sigma->0) = -553.37004256 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10257 total energy-change (2. order) : 0.5146868E+02 (-0.1008150E+02) number of electron 674.0000010 magnetization 62.6295212 augmentation part 198.6427766 magnetization 47.9045502 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 3.113537 electrons x Angstroem Tr[quadrupol] -14355.074008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.283607 eV added-field ion interaction 100.678188 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85174E+01 rms(broyden)= 0.85161E+01 rms(prec ) = 0.10644E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7423 1.5955 0.4335 0.1979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1454.04690796 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -404035.66535134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.71102713 PAW double counting = 60017.44449424 -58385.34783326 entropy T*S EENTRO = 0.00381394 eigenvalues EBANDS = -2569.16631873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -501.90347440 eV energy without entropy = -501.90728834 energy(sigma->0) = -501.90474571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10143 total energy-change (2. order) : 0.9696519E+02 (-0.4324673E+01) number of electron 674.0000010 magnetization 60.3194388 augmentation part 201.2055311 magnetization 48.7993919 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -1.434701 electrons x Angstroem Tr[quadrupol] -14342.453593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.060219 eV added-field ion interaction -54.953214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47768E+01 rms(broyden)= 0.47751E+01 rms(prec ) = 0.66037E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7884 1.9319 0.7338 0.3515 0.1363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.63889447 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403809.93241400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.84493826 PAW double counting = 61174.24083179 -59554.68824686 entropy T*S EENTRO = -0.04077669 eigenvalues EBANDS = -2531.07129979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.93828717 eV energy without entropy = -404.89751048 energy(sigma->0) = -404.92469494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10652 total energy-change (2. order) :-0.2485279E+02 (-0.5725006E+01) number of electron 674.0000010 magnetization 58.1715547 augmentation part 199.3705406 magnetization 43.7204590 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.543937 electrons x Angstroem Tr[quadrupol] -14359.414513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.069738 eV added-field ion interaction 68.350375 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59660E+01 rms(broyden)= 0.59657E+01 rms(prec ) = 0.76503E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7428 2.1606 0.8146 0.3448 0.2755 0.1186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1421.93296397 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -404122.12681056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.45733655 PAW double counting = 61901.30777417 -60284.48684203 entropy T*S EENTRO = -0.01974552 eigenvalues EBANDS = -2362.92553609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.79107385 eV energy without entropy = -429.77132833 energy(sigma->0) = -429.78449201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9633 total energy-change (2. order) : 0.4551624E+02 (-0.1140543E+01) number of electron 674.0000010 magnetization 57.5465061 augmentation part 200.4568414 magnetization 42.9790491 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.144494 electrons x Angstroem Tr[quadrupol] -14355.821800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000611 eV added-field ion interaction 2.947845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36018E+01 rms(broyden)= 0.36017E+01 rms(prec ) = 0.41684E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6874 1.9215 0.7654 0.7654 0.2751 0.2751 0.1221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.59956125 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -404134.66299740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.75994223 PAW double counting = 62561.07743425 -60950.03152784 entropy T*S EENTRO = 0.00491556 eigenvalues EBANDS = -2237.09194765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.27483395 eV energy without entropy = -384.27974951 energy(sigma->0) = -384.27647247 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10260 total energy-change (2. order) : 0.7106074E+01 (-0.7760352E+00) number of electron 674.0000010 magnetization 56.5336067 augmentation part 201.0276953 magnetization 40.7391766 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.361687 electrons x Angstroem Tr[quadrupol] -14351.510651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003827 eV added-field ion interaction -0.175187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28900E+01 rms(broyden)= 0.28899E+01 rms(prec ) = 0.37366E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6480 1.8926 0.7732 0.7732 0.4263 0.2749 0.2749 0.1206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.47331257 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -404030.15625174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.75683282 PAW double counting = 62012.84633474 -60393.79860657 entropy T*S EENTRO = -0.00241651 eigenvalues EBANDS = -2341.35775129 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.16876034 eV energy without entropy = -377.16634383 energy(sigma->0) = -377.16795484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10383 total energy-change (2. order) : 0.1591053E+01 (-0.4499400E+00) number of electron 674.0000010 magnetization 55.1565535 augmentation part 200.9923111 magnetization 38.8628695 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.208668 electrons x Angstroem Tr[quadrupol] -14349.279520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001274 eV added-field ion interaction 1.144110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19140E+01 rms(broyden)= 0.19139E+01 rms(prec ) = 0.22836E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6382 1.9933 0.7798 0.7798 0.6882 0.2720 0.2720 0.1209 0.1994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.79516281 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403989.30618156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.49630134 PAW double counting = 61914.75959357 -60292.91048203 entropy T*S EENTRO = -0.00841387 eigenvalues EBANDS = -2382.47347365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.57770773 eV energy without entropy = -375.56929386 energy(sigma->0) = -375.57490311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10375 total energy-change (2. order) :-0.1018768E+01 (-0.2297150E+00) number of electron 674.0000010 magnetization 53.7304959 augmentation part 200.8470297 magnetization 37.5272701 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.153471 electrons x Angstroem Tr[quadrupol] -14349.054051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000689 eV added-field ion interaction 0.074336 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12695E+01 rms(broyden)= 0.12693E+01 rms(prec ) = 0.13977E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6094 2.0148 0.8262 0.8262 0.5264 0.3812 0.2897 0.2897 0.1209 0.2090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.72597391 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403990.91991696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.97734397 PAW double counting = 62101.10856846 -60480.38895014 entropy T*S EENTRO = -0.01466017 eigenvalues EBANDS = -2377.15462031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.59647559 eV energy without entropy = -376.58181542 energy(sigma->0) = -376.59158886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10269 total energy-change (2. order) :-0.4110851E+01 (-0.9601671E-01) number of electron 674.0000010 magnetization 51.0262387 augmentation part 200.8210089 magnetization 34.5236958 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.206256 electrons x Angstroem Tr[quadrupol] -14349.409148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001245 eV added-field ion interaction -0.515491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11635E+01 rms(broyden)= 0.11635E+01 rms(prec ) = 0.13660E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6836 2.0660 0.9564 0.9564 0.6823 0.6823 0.6280 0.2731 0.2731 0.1209 0.1977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.13559171 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -404003.56333789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.02591825 PAW double counting = 62162.33495756 -60542.12839588 entropy T*S EENTRO = -0.00375314 eigenvalues EBANDS = -2364.57809262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.70732635 eV energy without entropy = -380.70357321 energy(sigma->0) = -380.70607531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11158 total energy-change (2. order) :-0.4850491E+01 (-0.2066614E+00) number of electron 674.0000010 magnetization 48.1057156 augmentation part 200.5822943 magnetization 32.5480934 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.060430 electrons x Angstroem Tr[quadrupol] -14350.415711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000107 eV added-field ion interaction -0.151032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11108E+01 rms(broyden)= 0.11107E+01 rms(prec ) = 0.11954E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7029 2.1715 1.0894 1.0894 0.9080 0.6763 0.6763 0.2750 0.2750 0.1209 0.1984 0.2519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.50118865 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -404041.08625878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.01656804 PAW double counting = 62235.13479785 -60615.43582952 entropy T*S EENTRO = 0.00302848 eigenvalues EBANDS = -2328.76109807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.55781769 eV energy without entropy = -385.56084617 energy(sigma->0) = -385.55882718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10791 total energy-change (2. order) :-0.3908899E+01 (-0.1296279E+00) number of electron 674.0000010 magnetization 46.1704532 augmentation part 200.4011902 magnetization 31.0393073 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.003072 electrons x Angstroem Tr[quadrupol] -14351.065435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.001488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81157E+00 rms(broyden)= 0.81155E+00 rms(prec ) = 0.86667E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6903 2.1297 1.3725 0.9732 0.9732 0.6302 0.6302 0.4564 0.1209 0.2732 0.2732 0.1964 0.2547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65381491 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -404067.21121358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.33649409 PAW double counting = 62257.16562723 -60637.56514632 entropy T*S EENTRO = -0.00073244 eigenvalues EBANDS = -2303.91534583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.46671629 eV energy without entropy = -389.46598385 energy(sigma->0) = -389.46647215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10342 total energy-change (2. order) :-0.2449342E+01 (-0.6042970E-01) number of electron 674.0000010 magnetization 43.5786943 augmentation part 200.3618732 magnetization 28.9162117 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.024523 electrons x Angstroem Tr[quadrupol] -14350.909522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction -0.134457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70359E+00 rms(broyden)= 0.70359E+00 rms(prec ) = 0.76935E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7150 2.0573 2.0573 0.8505 0.8505 0.6798 0.6798 0.6454 0.3842 0.2728 0.2728 0.1209 0.1970 0.2271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.51785265 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -404066.46396562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.93263134 PAW double counting = 62162.70967473 -60542.08549172 entropy T*S EENTRO = -0.00019059 eigenvalues EBANDS = -2306.59635509 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.91605866 eV energy without entropy = -391.91586807 energy(sigma->0) = -391.91599513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11322 total energy-change (2. order) :-0.3622971E+01 (-0.9627527E-01) number of electron 674.0000010 magnetization 41.3050719 augmentation part 200.3160463 magnetization 27.5190204 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.026526 electrons x Angstroem Tr[quadrupol] -14350.863994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 0.091994 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60896E+00 rms(broyden)= 0.60895E+00 rms(prec ) = 0.66121E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7230 2.1912 2.1912 0.8687 0.8687 0.7569 0.7569 0.5747 0.5747 0.1209 0.2736 0.2736 0.1968 0.2485 0.2257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.74430007 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -404062.74118605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.62765610 PAW double counting = 62030.13730794 -60407.94132408 entropy T*S EENTRO = -0.01144686 eigenvalues EBANDS = -2313.42412215 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.53902939 eV energy without entropy = -395.52758253 energy(sigma->0) = -395.53521377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11331 total energy-change (2. order) :-0.2789080E+01 (-0.6789242E-01) number of electron 674.0000010 magnetization 40.4452931 augmentation part 200.2929509 magnetization 27.7984170 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.014533 electrons x Angstroem Tr[quadrupol] -14350.855033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.426583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58932E+00 rms(broyden)= 0.58931E+00 rms(prec ) = 0.61073E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6950 2.1684 2.1684 0.9101 0.9101 0.7823 0.7823 0.5779 0.5779 0.2746 0.2746 0.1209 0.2441 0.2441 0.1986 0.1912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.22573809 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -404062.28077491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.78214829 PAW double counting = 61967.59949969 -60344.54672580 entropy T*S EENTRO = -0.02086572 eigenvalues EBANDS = -2315.15691446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.32810917 eV energy without entropy = -398.30724345 energy(sigma->0) = -398.32115393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10449 total energy-change (2. order) :-0.3906443E+00 (-0.1120036E-01) number of electron 674.0000010 magnetization 38.2043382 augmentation part 200.2853906 magnetization 25.9880381 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.013612 electrons x Angstroem Tr[quadrupol] -14350.943950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.602624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56905E+00 rms(broyden)= 0.56905E+00 rms(prec ) = 0.58813E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7302 2.2407 2.2407 1.1350 1.1350 0.7636 0.7636 0.5792 0.5479 0.5479 0.4091 0.2733 0.2733 0.1209 0.2422 0.1969 0.2132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.04969747 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -404062.81121136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.60877509 PAW double counting = 61963.71918276 -60340.57923216 entropy T*S EENTRO = -0.02244136 eigenvalues EBANDS = -2314.75330958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.71875350 eV energy without entropy = -398.69631213 energy(sigma->0) = -398.71127304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11670 total energy-change (2. order) :-0.1694771E+01 (-0.4049562E-01) number of electron 674.0000010 magnetization 32.2073012 augmentation part 200.2686318 magnetization 20.9258772 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.020508 electrons x Angstroem Tr[quadrupol] -14351.115122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -1.091482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56007E+00 rms(broyden)= 0.56007E+00 rms(prec ) = 0.58655E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8157 2.9895 2.5425 1.4144 1.4144 0.7496 0.7496 0.7708 0.5996 0.5996 0.4550 0.1209 0.2737 0.2737 0.2703 0.2411 0.1968 0.2061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.56083323 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -404064.64664991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.44634445 PAW double counting = 61938.33477664 -60314.94355371 entropy T*S EENTRO = -0.01953392 eigenvalues EBANDS = -2313.21552656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.41352414 eV energy without entropy = -400.39399022 energy(sigma->0) = -400.40701284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13947 total energy-change (2. order) :-0.4054158E+01 (-0.1994489E+00) number of electron 674.0000010 magnetization 25.8492945 augmentation part 200.1769736 magnetization 16.4944177 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.028475 electrons x Angstroem Tr[quadrupol] -14351.423363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction -1.430518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58070E+00 rms(broyden)= 0.58069E+00 rms(prec ) = 0.63805E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9463 5.7368 2.2721 1.5030 1.5030 0.7748 0.7748 0.8696 0.6005 0.6005 0.5130 0.1209 0.2737 0.2737 0.3261 0.2608 0.2285 0.1969 0.2045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.22178518 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -404066.30113305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.67844953 PAW double counting = 61825.98020186 -60201.46130629 entropy T*S EENTRO = -0.00544540 eigenvalues EBANDS = -2313.65001915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.46768167 eV energy without entropy = -404.46223627 energy(sigma->0) = -404.46586653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14005 total energy-change (2. order) :-0.3300031E+01 (-0.1733891E+00) number of electron 674.0000010 magnetization 22.0567231 augmentation part 200.0158179 magnetization 15.0606413 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.031156 electrons x Angstroem Tr[quadrupol] -14351.777826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction -1.286344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61719E+00 rms(broyden)= 0.61718E+00 rms(prec ) = 0.68059E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0048 7.3141 2.2746 1.5876 1.5876 0.7868 0.7868 0.8453 0.5900 0.5900 0.5070 0.4110 0.2737 0.2737 0.1209 0.2965 0.2429 0.2106 0.1961 0.1961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.36595477 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -404065.70723019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.28850808 PAW double counting = 61713.36045721 -60087.77931114 entropy T*S EENTRO = -0.02176691 eigenvalues EBANDS = -2316.34411011 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.76771265 eV energy without entropy = -407.74594573 energy(sigma->0) = -407.76045701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12457 total energy-change (2. order) :-0.1357886E+01 (-0.5579549E-01) number of electron 674.0000010 magnetization 19.0787125 augmentation part 199.9469213 magnetization 13.7873378 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.036886 electrons x Angstroem Tr[quadrupol] -14352.020591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction -1.302782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57180E+00 rms(broyden)= 0.57179E+00 rms(prec ) = 0.61138E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0083 8.0386 2.3007 1.6421 1.6421 0.7953 0.7953 0.8058 0.5853 0.5853 0.4524 0.4524 0.3390 0.2737 0.2737 0.1209 0.2528 0.2301 0.1991 0.1999 0.1806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.34950484 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -404059.54356123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.10128622 PAW double counting = 61666.98761421 -60041.20180607 entropy T*S EENTRO = -0.02921331 eigenvalues EBANDS = -2322.85920857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.12559827 eV energy without entropy = -409.09638495 energy(sigma->0) = -409.11586050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11440 total energy-change (2. order) :-0.9141899E+00 (-0.2341529E-01) number of electron 674.0000010 magnetization 17.0688876 augmentation part 199.9375683 magnetization 13.2002419 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.057258 electrons x Angstroem Tr[quadrupol] -14351.933013 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000096 eV added-field ion interaction -1.509795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56774E+00 rms(broyden)= 0.56773E+00 rms(prec ) = 0.60575E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9898 8.3292 2.3080 1.6740 1.6740 0.7993 0.7993 0.8009 0.6047 0.6047 0.4657 0.3197 0.3197 0.1209 0.2736 0.2736 0.2972 0.2972 0.2406 0.1966 0.2081 0.1791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.14243574 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -404048.61033513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.20318360 PAW double counting = 61630.25530950 -60004.46866494 entropy T*S EENTRO = -0.02822165 eigenvalues EBANDS = -2333.60328094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.03978818 eV energy without entropy = -410.01156652 energy(sigma->0) = -410.03038096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10755 total energy-change (2. order) :-0.5689934E+00 (-0.7595188E-02) number of electron 674.0000010 magnetization 12.7395114 augmentation part 199.9431399 magnetization 9.7617016 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.075351 electrons x Angstroem Tr[quadrupol] -14351.840739 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000166 eV added-field ion interaction -1.762057 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56972E+00 rms(broyden)= 0.56972E+00 rms(prec ) = 0.61148E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0593 9.4465 2.2837 1.7869 1.7869 0.8054 0.8054 0.8408 0.6727 0.6727 0.6171 0.6171 0.5220 0.4051 0.2737 0.2737 0.1209 0.3126 0.2510 0.2319 0.1970 0.2049 0.1768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.89010360 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -404040.81540885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.59223157 PAW double counting = 61613.78752920 -59988.13513942 entropy T*S EENTRO = -0.02226539 eigenvalues EBANDS = -2340.97561798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.60878163 eV energy without entropy = -410.58651624 energy(sigma->0) = -410.60135983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12085 total energy-change (2. order) :-0.5868934E+00 (-0.2032749E-01) number of electron 674.0000010 magnetization 7.9132563 augmentation part 199.9675700 magnetization 6.2829074 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.089951 electrons x Angstroem Tr[quadrupol] -14351.794533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000237 eV added-field ion interaction -1.835098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50484E+00 rms(broyden)= 0.50483E+00 rms(prec ) = 0.53319E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1544 11.3983 2.1530 2.0449 2.0449 0.9140 0.9140 0.8906 0.7977 0.7977 0.6197 0.6197 0.5031 0.5031 0.1209 0.2737 0.2737 0.3394 0.2837 0.2483 0.2319 0.1970 0.2054 0.1765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.81699235 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -404027.04709784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.86233135 PAW double counting = 61606.23982389 -59981.16030736 entropy T*S EENTRO = 0.00451876 eigenvalues EBANDS = -2353.98172179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.19567501 eV energy without entropy = -411.20019377 energy(sigma->0) = -411.19718126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11905 total energy-change (2. order) :-0.6009915E+00 (-0.1578642E-01) number of electron 674.0000010 magnetization 5.6639127 augmentation part 200.0359199 magnetization 4.6610200 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.092207 electrons x Angstroem Tr[quadrupol] -14351.760540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000249 eV added-field ion interaction -1.330897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42610E+00 rms(broyden)= 0.42609E+00 rms(prec ) = 0.45313E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2219 13.3827 2.3348 2.3348 1.9685 0.9076 0.8674 0.8674 0.8080 0.8080 0.6554 0.6554 0.5609 0.5609 0.3826 0.2737 0.2737 0.1209 0.3081 0.2491 0.2352 0.2064 0.1969 0.1905 0.1769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.32118165 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -404007.89572735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98968884 PAW double counting = 61632.22455051 -60008.32000115 entropy T*S EENTRO = 0.00627439 eigenvalues EBANDS = -2372.19241906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.79666653 eV energy without entropy = -411.80294092 energy(sigma->0) = -411.79875799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10919 total energy-change (2. order) :-0.5762112E+00 (-0.7268621E-02) number of electron 674.0000010 magnetization 5.1721677 augmentation part 200.0969172 magnetization 4.5994225 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.085059 electrons x Angstroem Tr[quadrupol] -14351.356295 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000212 eV added-field ion interaction -1.735307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31471E+00 rms(broyden)= 0.31471E+00 rms(prec ) = 0.33515E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2867 15.4240 2.3870 2.3870 1.9361 0.8794 0.8794 0.9289 0.9289 0.7633 0.7633 0.7013 0.5649 0.5649 0.5054 0.3528 0.2737 0.2737 0.1209 0.2973 0.2512 0.2315 0.1970 0.2052 0.1771 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.91680882 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403988.62844586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08592875 PAW double counting = 61696.25281948 -60073.82441262 entropy T*S EENTRO = 0.00286831 eigenvalues EBANDS = -2389.24823031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.37287777 eV energy without entropy = -412.37574608 energy(sigma->0) = -412.37383388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10483 total energy-change (2. order) :-0.8459345E+00 (-0.4826483E-02) number of electron 674.0000010 magnetization 3.6686037 augmentation part 200.1362776 magnetization 3.1063137 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.072304 electrons x Angstroem Tr[quadrupol] -14351.006337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000153 eV added-field ion interaction -1.690810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26665E+00 rms(broyden)= 0.26664E+00 rms(prec ) = 0.28500E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4158 18.9897 2.3607 2.3607 1.9426 1.1636 1.1636 1.0134 1.0134 0.7628 0.7628 0.5944 0.5944 0.6064 0.6064 0.3832 0.2737 0.2737 0.1209 0.3164 0.2793 0.2493 0.2320 0.1970 0.2053 0.1770 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.96136374 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403973.45397860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.08359770 PAW double counting = 61709.43682975 -60087.49192743 entropy T*S EENTRO = 0.00275221 eigenvalues EBANDS = -2403.82723528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.21881226 eV energy without entropy = -413.22156447 energy(sigma->0) = -413.21972966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11160 total energy-change (2. order) :-0.9528511E+00 (-0.7932706E-02) number of electron 674.0000010 magnetization 3.6847085 augmentation part 200.2113489 magnetization 3.2892426 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.043956 electrons x Angstroem Tr[quadrupol] -14350.315598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000057 eV added-field ion interaction -0.765594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19830E+00 rms(broyden)= 0.19829E+00 rms(prec ) = 0.21966E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4689 20.7872 2.3840 2.3840 1.8601 1.4579 1.4579 1.0161 1.0161 0.7704 0.7704 0.6057 0.6057 0.5852 0.5699 0.5699 0.3608 0.2737 0.2737 0.1209 0.3066 0.2562 0.2483 0.2317 0.1970 0.2052 0.1769 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.88667638 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403941.66740711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.86984848 PAW double counting = 61708.08748064 -60086.61776970 entropy T*S EENTRO = 0.00189994 eigenvalues EBANDS = -2435.80217767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.17166340 eV energy without entropy = -414.17356334 energy(sigma->0) = -414.17229671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10498 total energy-change (2. order) :-0.6006809E+00 (-0.3619369E-02) number of electron 674.0000010 magnetization 3.8719942 augmentation part 200.2180211 magnetization 3.4088518 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.027853 electrons x Angstroem Tr[quadrupol] -14349.799200 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction -0.235815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16743E+00 rms(broyden)= 0.16743E+00 rms(prec ) = 0.18710E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4584 21.2887 2.4824 2.4824 1.6364 1.6364 1.6500 0.9717 0.9717 0.7794 0.7794 0.6138 0.6138 0.6198 0.5914 0.5914 0.3762 0.2737 0.2737 0.1209 0.3234 0.2847 0.2570 0.2347 0.2347 0.1970 0.2054 0.1769 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.41648911 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403925.31105456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.19652452 PAW double counting = 61728.56518550 -60107.30174347 entropy T*S EENTRO = 0.00244728 eigenvalues EBANDS = -2452.40997832 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.77234428 eV energy without entropy = -414.77479157 energy(sigma->0) = -414.77316004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10263 total energy-change (2. order) :-0.2236192E+00 (-0.1397585E-02) number of electron 674.0000010 magnetization 3.6190323 augmentation part 200.2169396 magnetization 3.1084511 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.006520 electrons x Angstroem Tr[quadrupol] -14349.483916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.288662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16586E+00 rms(broyden)= 0.16585E+00 rms(prec ) = 0.18648E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4418 21.7593 2.5399 2.5399 1.7192 1.7192 1.5139 0.9355 0.9355 0.7975 0.7975 0.6270 0.6270 0.6106 0.6106 0.5999 0.4743 0.3597 0.2737 0.2737 0.1209 0.3006 0.2623 0.2441 0.2338 0.2055 0.1970 0.1895 0.1768 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.94098795 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403916.32529580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96666530 PAW double counting = 61744.02100001 -60122.84077588 entropy T*S EENTRO = 0.00322439 eigenvalues EBANDS = -2461.83155506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.99596345 eV energy without entropy = -414.99918784 energy(sigma->0) = -414.99703825 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10297 total energy-change (2. order) :-0.4134922E-01 (-0.6140168E-03) number of electron 674.0000010 magnetization 2.5889726 augmentation part 200.2217363 magnetization 2.1189402 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.032942 electrons x Angstroem Tr[quadrupol] -14349.255622 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction 2.048063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14965E+00 rms(broyden)= 0.14965E+00 rms(prec ) = 0.17014E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4505 22.6088 2.6021 2.6021 1.7610 1.7610 1.4057 0.9297 0.9297 0.7923 0.7923 0.8523 0.8523 0.5799 0.5799 0.5785 0.5785 0.3722 0.2737 0.2737 0.1209 0.3096 0.3073 0.2497 0.2497 0.2315 0.1970 0.2052 0.1678 0.1768 0.1743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.70035882 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403908.01244441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.90404046 PAW double counting = 61749.90554262 -60128.78420997 entropy T*S EENTRO = 0.00246576 eigenvalues EBANDS = -2471.82285161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.03731268 eV energy without entropy = -415.03977844 energy(sigma->0) = -415.03813460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10990 total energy-change (2. order) :-0.7334562E-01 (-0.9239555E-03) number of electron 674.0000010 magnetization 1.4870779 augmentation part 200.2408102 magnetization 1.1958899 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.049367 electrons x Angstroem Tr[quadrupol] -14348.693067 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000071 eV added-field ion interaction 3.363835 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11114E+00 rms(broyden)= 0.11114E+00 rms(prec ) = 0.12070E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4483 23.1692 2.6953 2.6953 1.7140 1.7140 1.4567 0.9659 0.9659 0.9674 0.9674 0.7727 0.7727 0.5846 0.5846 0.5512 0.5512 0.4889 0.3714 0.2737 0.2737 0.1209 0.3171 0.2815 0.2543 0.2408 0.2333 0.1970 0.2053 0.1769 0.1687 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.01609126 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403889.81159189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76402419 PAW double counting = 61750.40962345 -60129.36260662 entropy T*S EENTRO = -0.00042307 eigenvalues EBANDS = -2491.19556128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.11065830 eV energy without entropy = -415.11023523 energy(sigma->0) = -415.11051728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11057 total energy-change (2. order) :-0.1388023E+00 (-0.8589274E-03) number of electron 674.0000010 magnetization 1.2689025 augmentation part 200.2567573 magnetization 1.1864203 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.060555 electrons x Angstroem Tr[quadrupol] -14348.171109 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000107 eV added-field ion interaction 4.126202 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84002E-01 rms(broyden)= 0.84001E-01 rms(prec ) = 0.90011E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4303 23.2569 2.7831 2.7831 1.6901 1.6901 1.4843 0.9816 0.9816 1.0085 1.0085 0.7671 0.7671 0.5944 0.5944 0.6185 0.5341 0.5341 0.4306 0.3555 0.2737 0.2737 0.1209 0.3076 0.2892 0.2513 0.2427 0.2320 0.1970 0.2053 0.1769 0.1672 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.77842183 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403872.93216546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56904349 PAW double counting = 61748.77618928 -60127.72481215 entropy T*S EENTRO = -0.00155585 eigenvalues EBANDS = -2508.78436738 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.24946059 eV energy without entropy = -415.24790475 energy(sigma->0) = -415.24894198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10385 total energy-change (2. order) :-0.9978438E-01 (-0.2257628E-03) number of electron 674.0000010 magnetization 0.9512744 augmentation part 200.2539449 magnetization 0.9047700 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.068736 electrons x Angstroem Tr[quadrupol] -14347.936496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000138 eV added-field ion interaction 4.683596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76011E-01 rms(broyden)= 0.76010E-01 rms(prec ) = 0.82311E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4546 23.5530 3.0080 3.0080 1.8215 1.8215 1.5530 1.2951 0.9966 0.9966 0.7842 0.7842 0.8316 0.7818 0.7818 0.5933 0.5933 0.5938 0.5938 0.3776 0.2737 0.2737 0.1209 0.3407 0.3084 0.2767 0.2520 0.2408 0.2327 0.1970 0.2053 0.1769 0.1689 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.33578503 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403866.27869186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47343307 PAW double counting = 61750.16322194 -60129.02158177 entropy T*S EENTRO = -0.00129116 eigenvalues EBANDS = -2516.08990587 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.34924497 eV energy without entropy = -415.34795381 energy(sigma->0) = -415.34881459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12376 total energy-change (2. order) :-0.7095065E-01 (-0.9601570E-03) number of electron 674.0000010 magnetization 0.4519364 augmentation part 200.2466536 magnetization 0.4351181 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.081394 electrons x Angstroem Tr[quadrupol] -14347.155387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000194 eV added-field ion interaction 5.060450 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61028E-01 rms(broyden)= 0.61025E-01 rms(prec ) = 0.65083E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4633 24.0114 3.6935 2.4968 2.0231 2.0231 1.7144 1.3202 0.9912 0.9912 0.8847 0.8847 0.7845 0.7845 0.8110 0.5922 0.5922 0.5925 0.5925 0.4007 0.3627 0.2737 0.2737 0.1209 0.3209 0.3018 0.2734 0.2517 0.2408 0.2326 0.1970 0.2053 0.1769 0.1689 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.71258311 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403845.96894208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42515210 PAW double counting = 61753.42487223 -60132.06555704 entropy T*S EENTRO = -0.00082212 eigenvalues EBANDS = -2537.01726748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42019563 eV energy without entropy = -415.41937351 energy(sigma->0) = -415.41992159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11528 total energy-change (2. order) :-0.8579167E-01 (-0.4703471E-03) number of electron 674.0000010 magnetization 0.1227019 augmentation part 200.2512862 magnetization 0.1826055 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.089114 electrons x Angstroem Tr[quadrupol] -14346.692006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000232 eV added-field ion interaction 5.008630 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60366E-01 rms(broyden)= 0.60364E-01 rms(prec ) = 0.64897E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4545 24.2684 3.9750 2.1408 2.1408 2.0758 2.0758 1.1889 0.9920 0.9920 0.9849 0.9849 0.7818 0.7818 0.8762 0.5938 0.5938 0.5912 0.5912 0.4759 0.3729 0.2737 0.2737 0.1209 0.3377 0.3081 0.2771 0.2519 0.2411 0.2327 0.2053 0.1970 0.1966 0.1769 0.1689 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.66072475 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403832.65480882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32415218 PAW double counting = 61749.98292203 -60128.51806789 entropy T*S EENTRO = -0.00073389 eigenvalues EBANDS = -2550.36996131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.50598730 eV energy without entropy = -415.50525341 energy(sigma->0) = -415.50574267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11181 total energy-change (2. order) :-0.4808302E-01 (-0.3454924E-03) number of electron 674.0000010 magnetization 0.0213467 augmentation part 200.2541923 magnetization 0.1240537 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.093764 electrons x Angstroem Tr[quadrupol] -14346.426965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000257 eV added-field ion interaction 4.990223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46267E-01 rms(broyden)= 0.46266E-01 rms(prec ) = 0.47787E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4558 24.2128 4.3481 2.2401 2.2401 2.1566 2.1566 1.2638 1.2638 0.9923 0.9923 0.7806 0.7806 0.9245 0.8272 0.5948 0.5948 0.6211 0.6211 0.5808 0.4540 0.3740 0.2737 0.2737 0.1209 0.3282 0.3064 0.2754 0.2516 0.2409 0.2326 0.1970 0.2053 0.1769 0.1669 0.1689 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.64229300 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403824.60970391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26417824 PAW double counting = 61745.33009690 -60123.77356855 entropy T*S EENTRO = 0.00002704 eigenvalues EBANDS = -2558.47717870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.55407032 eV energy without entropy = -415.55409736 energy(sigma->0) = -415.55407933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11826 total energy-change (2. order) :-0.7441906E-01 (-0.5562928E-03) number of electron 674.0000010 magnetization 0.1186053 augmentation part 200.2488702 magnetization 0.2068904 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.085721 electrons x Angstroem Tr[quadrupol] -14346.123258 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000215 eV added-field ion interaction 4.050655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39196E-01 rms(broyden)= 0.39195E-01 rms(prec ) = 0.40679E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4775 24.0772 5.6490 2.4416 2.2292 2.2292 1.8204 1.8204 0.9937 0.9937 1.1326 1.1326 0.7816 0.7816 0.7629 0.7629 0.5917 0.5917 0.5992 0.5858 0.5858 0.3832 0.1209 0.2737 0.2737 0.3521 0.3161 0.3038 0.2747 0.2517 0.2409 0.2326 0.1970 0.2053 0.1769 0.1669 0.1689 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.70276674 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403817.41927486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19672743 PAW double counting = 61743.25560397 -60121.58471772 entropy T*S EENTRO = 0.00005909 eigenvalues EBANDS = -2564.84943967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62848938 eV energy without entropy = -415.62854846 energy(sigma->0) = -415.62850907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12263 total energy-change (2. order) :-0.7998669E-01 (-0.6637611E-03) number of electron 674.0000010 magnetization 0.1121665 augmentation part 200.2408286 magnetization 0.1536148 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.066922 electrons x Angstroem Tr[quadrupol] -14345.862365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction 2.762960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43486E-01 rms(broyden)= 0.43486E-01 rms(prec ) = 0.51675E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5007 24.1388 6.8176 2.5471 2.4927 2.4927 1.8113 1.8113 1.1298 1.1298 0.9951 0.9951 0.7820 0.7820 0.8138 0.8138 0.5922 0.5922 0.6257 0.6028 0.6028 0.4122 0.3664 0.2737 0.2737 0.1209 0.3308 0.3092 0.2895 0.2737 0.2516 0.2409 0.2326 0.1970 0.2053 0.1769 0.1669 0.1689 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.41515610 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403812.42604558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12895471 PAW double counting = 61747.38601471 -60125.70392826 entropy T*S EENTRO = -0.00010764 eigenvalues EBANDS = -2568.57830576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70847607 eV energy without entropy = -415.70836843 energy(sigma->0) = -415.70844019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11795 total energy-change (2. order) :-0.8102378E-01 (-0.4609720E-03) number of electron 674.0000010 magnetization 0.0475609 augmentation part 200.2397948 magnetization 0.0717581 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.050832 electrons x Angstroem Tr[quadrupol] -14345.753997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000076 eV added-field ion interaction 1.947020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34616E-01 rms(broyden)= 0.34615E-01 rms(prec ) = 0.43526E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5182 24.1765 7.7054 2.7175 2.6195 2.6195 1.8748 1.8748 1.2015 1.2015 0.9924 0.9924 0.7815 0.7815 0.8218 0.8218 0.7126 0.5937 0.5937 0.5843 0.5843 0.5580 0.3886 0.2737 0.2737 0.1209 0.3621 0.3271 0.3067 0.2770 0.2632 0.2517 0.2409 0.2326 0.1970 0.2053 0.1769 0.1689 0.1669 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.59927190 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403810.00986442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03657702 PAW double counting = 61750.62389977 -60129.01463812 entropy T*S EENTRO = -0.00012850 eigenvalues EBANDS = -2570.09440314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78949985 eV energy without entropy = -415.78937135 energy(sigma->0) = -415.78945701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11689 total energy-change (2. order) :-0.6667936E-01 (-0.3503686E-03) number of electron 674.0000010 magnetization 0.0625343 augmentation part 200.2426469 magnetization 0.0897150 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.038964 electrons x Angstroem Tr[quadrupol] -14345.796187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000044 eV added-field ion interaction 1.492446 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20336E-01 rms(broyden)= 0.20334E-01 rms(prec ) = 0.21764E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5121 23.9849 8.3781 2.8576 2.4618 2.4618 1.9565 1.9565 1.3261 1.3261 0.9921 0.9921 0.7812 0.7812 0.8733 0.8733 0.6939 0.5928 0.5928 0.6187 0.6187 0.5937 0.4220 0.3626 0.3626 0.2737 0.2737 0.1209 0.3171 0.3048 0.2747 0.2532 0.2508 0.2409 0.2326 0.1970 0.2053 0.1769 0.1669 0.1689 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.14472895 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403810.69612337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95158516 PAW double counting = 61749.44235116 -60127.91076780 entropy T*S EENTRO = -0.00019342 eigenvalues EBANDS = -2568.85754554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.85617921 eV energy without entropy = -415.85598579 energy(sigma->0) = -415.85611473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11297 total energy-change (2. order) :-0.5064014E-01 (-0.1868696E-03) number of electron 674.0000010 magnetization 0.0247851 augmentation part 200.2419119 magnetization 0.0404304 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.027296 electrons x Angstroem Tr[quadrupol] -14345.790727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 0.964057 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13825E-01 rms(broyden)= 0.13824E-01 rms(prec ) = 0.14741E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5151 23.9029 9.1406 2.5959 2.5959 2.0558 2.0558 1.8538 1.8538 1.5443 0.9928 0.9928 0.9534 0.9534 0.7811 0.7811 0.6892 0.6892 0.5926 0.5926 0.6271 0.5748 0.5748 0.4014 0.1209 0.3772 0.2737 0.2737 0.3336 0.3107 0.3023 0.2753 0.1970 0.2053 0.2326 0.2408 0.2515 0.2480 0.1769 0.1689 0.1669 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.61636267 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403810.74810662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90230142 PAW double counting = 61745.83432039 -60124.30401491 entropy T*S EENTRO = -0.00029473 eigenvalues EBANDS = -2568.27717321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90681935 eV energy without entropy = -415.90652462 energy(sigma->0) = -415.90672111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11449 total energy-change (2. order) :-0.4939811E-01 (-0.1513984E-03) number of electron 674.0000010 magnetization -0.1076880 augmentation part 200.2406177 magnetization -0.0912151 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.017376 electrons x Angstroem Tr[quadrupol] -14345.744851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 0.613705 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15399E-01 rms(broyden)= 0.15398E-01 rms(prec ) = 0.21152E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5541 24.1465 10.3763 3.2304 3.2304 2.0852 2.0852 1.7554 1.7554 1.2447 0.9927 0.9927 1.0305 1.0305 0.7811 0.7811 0.7879 0.7879 0.5926 0.5926 0.6269 0.6154 0.6154 0.4695 0.1209 0.3852 0.2737 0.2737 0.3632 0.3269 0.3062 0.2906 0.2744 0.1970 0.2053 0.2517 0.2326 0.2409 0.2441 0.1769 0.1689 0.1669 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.26602309 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403809.81446452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85907154 PAW double counting = 61741.98377966 -60120.42747079 entropy T*S EENTRO = -0.00041575 eigenvalues EBANDS = -2568.89252633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.95621746 eV energy without entropy = -415.95580171 energy(sigma->0) = -415.95607888 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11411 total energy-change (2. order) :-0.4461437E-01 (-0.1132718E-03) number of electron 674.0000010 magnetization -0.1299809 augmentation part 200.2417966 magnetization -0.0942350 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.008875 electrons x Angstroem Tr[quadrupol] -14345.756574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.286966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95169E-02 rms(broyden)= 0.95166E-02 rms(prec ) = 0.11106E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5645 24.2415 11.2719 3.3210 3.3210 2.1631 2.1631 1.6878 1.6878 1.2255 1.2255 0.9932 0.9932 0.9517 0.9517 0.7813 0.7813 0.8065 0.5928 0.5928 0.6364 0.6364 0.6413 0.5765 0.1209 0.4028 0.2737 0.2737 0.3680 0.3579 0.3186 0.3081 0.2822 0.2745 0.1970 0.2053 0.2516 0.2326 0.2408 0.2441 0.1769 0.1689 0.1669 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.93929082 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403809.85332382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80881104 PAW double counting = 61738.91182630 -60117.35282563 entropy T*S EENTRO = -0.00038466 eigenvalues EBANDS = -2568.52401152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00083183 eV energy without entropy = -416.00044717 energy(sigma->0) = -416.00070361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10404 total energy-change (2. order) :-0.1515401E-01 (-0.2622486E-04) number of electron 674.0000010 magnetization -0.0696818 augmentation part 200.2415450 magnetization -0.0330947 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.005249 electrons x Angstroem Tr[quadrupol] -14345.777905 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.169744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83793E-02 rms(broyden)= 0.83790E-02 rms(prec ) = 0.87579E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5528 24.1355 11.6705 3.2724 3.2724 2.2567 2.2567 1.7091 1.7091 1.2264 1.2264 0.9932 0.9932 1.1466 0.7813 0.7813 0.9107 0.9107 0.5928 0.5928 0.6426 0.6426 0.6189 0.6189 0.1209 0.2737 0.2737 0.3948 0.3735 0.3735 0.3313 0.3175 0.3032 0.2788 0.2727 0.1970 0.2053 0.2517 0.2326 0.2409 0.2433 0.1769 0.1689 0.1669 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.82207074 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403810.50183605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79570577 PAW double counting = 61738.32315311 -60116.75258024 entropy T*S EENTRO = -0.00031066 eigenvalues EBANDS = -2567.77197417 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.01598584 eV energy without entropy = -416.01567518 energy(sigma->0) = -416.01588229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9308 total energy-change (2. order) :-0.6337937E-02 (-0.9681424E-05) number of electron 674.0000010 magnetization -0.0121035 augmentation part 200.2401365 magnetization 0.0099749 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.002235 electrons x Angstroem Tr[quadrupol] -14345.789273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.065616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54702E-02 rms(broyden)= 0.54700E-02 rms(prec ) = 0.56852E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5736 24.1158 11.8380 2.7102 2.7102 1.9248 1.9248 1.6281 1.6281 0.9864 0.9864 1.0182 1.0182 0.8552 0.8552 0.6512 0.6512 0.5952 0.5952 0.5771 0.5771 0.4189 0.3808 0.3676 0.1434 0.3265 0.3057 0.3041 0.1768 0.1663 0.1680 0.1690 0.1931 0.2061 0.2757 0.2705 0.2544 0.2448 0.2448 0.2377 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.71794256 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403811.24312616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79819230 PAW double counting = 61739.01195092 -60117.42239392 entropy T*S EENTRO = -0.00030951 eigenvalues EBANDS = -2566.95436562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02232378 eV energy without entropy = -416.02201427 energy(sigma->0) = -416.02222061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8895 total energy-change (2. order) :-0.3594256E-02 (-0.7349870E-05) number of electron 674.0000010 magnetization -0.0197786 augmentation part 200.2399909 magnetization -0.0109760 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.000251 electrons x Angstroem Tr[quadrupol] -14345.794489 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.006607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38763E-02 rms(broyden)= 0.38760E-02 rms(prec ) = 0.45841E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5636 24.1393 11.9768 2.7568 2.7568 1.9422 1.9422 1.7472 1.7472 0.9916 0.9916 1.0347 1.0347 0.9484 0.9484 0.6615 0.6615 0.6021 0.6021 0.5649 0.5649 0.4099 0.4099 0.3949 0.3568 0.1506 0.3239 0.1656 0.1767 0.1681 0.1689 0.1917 0.3089 0.2971 0.2067 0.2758 0.2428 0.2428 0.2680 0.2387 0.2428 0.2523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64572036 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403811.68468715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79886347 PAW double counting = 61739.84871434 -60118.26006111 entropy T*S EENTRO = -0.00034044 eigenvalues EBANDS = -2566.44391315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02591803 eV energy without entropy = -416.02557759 energy(sigma->0) = -416.02580455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8215 total energy-change (2. order) :-0.1787140E-02 (-0.4610297E-05) number of electron 674.0000010 magnetization -0.0266155 augmentation part 200.2406135 magnetization -0.0174303 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.002213 electrons x Angstroem Tr[quadrupol] -14345.805344 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.051740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27087E-02 rms(broyden)= 0.27084E-02 rms(prec ) = 0.28751E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5581 24.1579 12.0496 2.8438 2.8438 1.9400 1.9400 1.8895 1.8895 0.9990 0.9990 1.1158 1.1158 0.9937 0.9937 0.7286 0.6653 0.6653 0.5726 0.5726 0.5342 0.5342 0.4188 0.3899 0.3648 0.1451 0.3293 0.1767 0.1661 0.1680 0.1689 0.1931 0.2063 0.3123 0.3077 0.2821 0.2749 0.2581 0.2581 0.2372 0.2481 0.2481 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.60058743 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403812.09815720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79749322 PAW double counting = 61740.18420553 -60118.59961059 entropy T*S EENTRO = -0.00033643 eigenvalues EBANDS = -2565.98167278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02770517 eV energy without entropy = -416.02736874 energy(sigma->0) = -416.02759303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7221 total energy-change (2. order) :-0.6263525E-03 (-0.1718562E-05) number of electron 674.0000010 magnetization -0.0222136 augmentation part 200.2411356 magnetization -0.0122047 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.003241 electrons x Angstroem Tr[quadrupol] -14345.812152 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.056454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24476E-02 rms(broyden)= 0.24474E-02 rms(prec ) = 0.26463E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5445 24.1503 12.0829 2.9323 2.9323 1.9102 1.9102 1.9861 1.9861 1.2184 1.2184 1.0008 1.0008 0.9875 0.9875 0.7594 0.6696 0.6696 0.5736 0.5736 0.5280 0.5280 0.4413 0.4278 0.3719 0.3719 0.1519 0.3248 0.1655 0.1767 0.1681 0.1689 0.1918 0.3042 0.3083 0.2064 0.2769 0.2733 0.2425 0.2425 0.2583 0.2527 0.2382 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.59587272 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403812.36033807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79691509 PAW double counting = 61740.17240283 -60118.59118830 entropy T*S EENTRO = -0.00034565 eigenvalues EBANDS = -2565.71143580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02833153 eV energy without entropy = -416.02798587 energy(sigma->0) = -416.02821631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6708 total energy-change (2. order) :-0.3527778E-03 (-0.9358964E-06) number of electron 674.0000010 magnetization -0.0078956 augmentation part 200.2411485 magnetization 0.0006937 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.005702 electrons x Angstroem Tr[quadrupol] -14345.804382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.337490 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18382E-02 rms(broyden)= 0.18379E-02 rms(prec ) = 0.21214E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5448 24.1082 12.1954 3.3571 2.7786 2.3377 1.8810 1.8810 1.9640 1.3316 1.3316 1.0003 1.0003 0.9952 0.9952 0.8700 0.6737 0.6737 0.6144 0.6055 0.6055 0.5266 0.5266 0.4264 0.3894 0.3712 0.3490 0.3248 0.1571 0.1641 0.1681 0.1688 0.1767 0.1903 0.3078 0.2980 0.2066 0.2761 0.2703 0.2567 0.2442 0.2442 0.2370 0.2505 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.31483579 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403812.63046231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79750131 PAW double counting = 61740.12563327 -60118.54568430 entropy T*S EENTRO = -0.00035547 eigenvalues EBANDS = -2565.15993825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02868430 eV energy without entropy = -416.02832884 energy(sigma->0) = -416.02856581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6851 total energy-change (2. order) :-0.4177533E-03 (-0.9559707E-06) number of electron 674.0000010 magnetization 0.0027972 augmentation part 200.2407862 magnetization 0.0076199 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.007711 electrons x Angstroem Tr[quadrupol] -14345.801281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.594431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13790E-02 rms(broyden)= 0.13786E-02 rms(prec ) = 0.17828E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4828 20.1293 12.1030 3.4348 2.3291 2.3291 1.9771 1.4957 1.2036 1.2036 0.8706 0.8706 0.8839 0.8839 0.8157 0.8157 0.5897 0.5897 0.5961 0.0889 0.5119 0.4609 0.4378 0.3973 0.3708 0.1762 0.1668 0.1689 0.1679 0.2045 0.3410 0.3253 0.3120 0.2971 0.2292 0.2768 0.2702 0.2554 0.2407 0.2433 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.05789402 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403812.95269764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79875822 PAW double counting = 61740.23403013 -60118.65421779 entropy T*S EENTRO = -0.00036495 eigenvalues EBANDS = -2564.58228969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02910206 eV energy without entropy = -416.02873710 energy(sigma->0) = -416.02898041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6550 total energy-change (2. order) :-0.1941338E-03 (-0.6242484E-06) number of electron 674.0000010 magnetization -0.0037250 augmentation part 200.2404790 magnetization -0.0017190 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.008503 electrons x Angstroem Tr[quadrupol] -14345.801360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.731601 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63166E-03 rms(broyden)= 0.63085E-03 rms(prec ) = 0.69390E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4680 19.8613 12.1035 3.6824 2.2848 2.2848 1.9938 1.6594 1.5022 0.8884 0.8884 1.1026 1.1026 0.8029 0.8029 0.7818 0.6213 0.6213 0.5715 0.5715 0.0860 0.4914 0.4205 0.4205 0.3761 0.3761 0.1762 0.1668 0.1688 0.1680 0.2047 0.3270 0.3175 0.3071 0.2933 0.2292 0.2760 0.2691 0.2556 0.2408 0.2434 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.92072419 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403813.20901738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79991331 PAW double counting = 61740.38946319 -60118.80988089 entropy T*S EENTRO = -0.00036590 eigenvalues EBANDS = -2564.18991834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02929619 eV energy without entropy = -416.02893029 energy(sigma->0) = -416.02917422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4860 total energy-change (2. order) :-0.3119587E-03 (-0.2588024E-06) number of electron 674.0000010 magnetization -0.0085168 augmentation part 200.2405273 magnetization -0.0053119 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.008673 electrons x Angstroem Tr[quadrupol] -14345.799280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.772130 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65312E-03 rms(broyden)= 0.65236E-03 rms(prec ) = 0.72834E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4557 19.6719 12.0967 3.9009 2.2880 2.2880 1.9596 1.9596 1.4963 0.8795 0.8795 1.0957 1.0957 0.8613 0.8613 0.7047 0.7047 0.6348 0.6348 0.5689 0.5689 0.0810 0.4468 0.4468 0.3984 0.3750 0.3643 0.1762 0.1668 0.1680 0.1688 0.2047 0.3273 0.3114 0.3054 0.2292 0.2913 0.2757 0.2692 0.2548 0.2407 0.2434 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.88019505 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403813.26511502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79956581 PAW double counting = 61740.29779392 -60118.71875916 entropy T*S EENTRO = -0.00036276 eigenvalues EBANDS = -2564.09271164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02960815 eV energy without entropy = -416.02924539 energy(sigma->0) = -416.02948723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4538 total energy-change (2. order) :-0.3070058E-03 (-0.1238075E-06) number of electron 674.0000010 magnetization -0.0075822 augmentation part 200.2406008 magnetization -0.0036882 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.008789 electrons x Angstroem Tr[quadrupol] -14345.795482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.808662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74836E-03 rms(broyden)= 0.74771E-03 rms(prec ) = 0.80453E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4617 19.7408 12.0946 4.3313 2.4760 2.2231 2.2231 1.9743 1.4957 1.1288 1.1288 0.8937 0.8937 0.9229 0.9229 0.7720 0.7720 0.6343 0.6343 0.5847 0.5847 0.0790 0.4945 0.4276 0.4276 0.3864 0.3784 0.3477 0.1762 0.1668 0.1680 0.1688 0.2048 0.3274 0.3109 0.3057 0.2292 0.2922 0.2758 0.2691 0.2548 0.2407 0.2434 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.84366316 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403813.29334838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79916766 PAW double counting = 61740.20727188 -60118.62875280 entropy T*S EENTRO = -0.00036240 eigenvalues EBANDS = -2564.02733992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02991515 eV energy without entropy = -416.02955275 energy(sigma->0) = -416.02979435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4318 total energy-change (2. order) :-0.3736956E-03 (-0.1225731E-06) number of electron 674.0000010 magnetization -0.0043494 augmentation part 200.2406258 magnetization -0.0012366 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.008718 electrons x Angstroem Tr[quadrupol] -14345.794534 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.750070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68381E-03 rms(broyden)= 0.68309E-03 rms(prec ) = 0.77710E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4681 19.8155 12.0929 4.8858 2.6791 2.3634 2.3634 1.8257 1.5249 1.1908 1.1908 0.8942 0.8942 1.1152 0.7841 0.7841 0.8046 0.6491 0.6221 0.6221 0.5827 0.5827 0.0790 0.4442 0.4442 0.4131 0.3821 0.3696 0.1763 0.1668 0.1680 0.1688 0.2048 0.3342 0.3252 0.3108 0.2991 0.2291 0.2853 0.2756 0.2688 0.2549 0.2408 0.2434 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.90225515 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403813.37610961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79906563 PAW double counting = 61740.13405213 -60118.55592203 entropy T*S EENTRO = -0.00036203 eigenvalues EBANDS = -2564.00305374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03028885 eV energy without entropy = -416.02992682 energy(sigma->0) = -416.03016817 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3504 total energy-change (2. order) :-0.2034829E-03 (-0.6454066E-07) number of electron 674.0000010 magnetization -0.0036054 augmentation part 200.2405956 magnetization -0.0015383 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.008686 electrons x Angstroem Tr[quadrupol] -14345.795559 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.669589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46149E-03 rms(broyden)= 0.46043E-03 rms(prec ) = 0.51678E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2363 11.0947 9.9948 4.1401 2.3643 2.3643 1.6849 1.6849 1.1874 1.1874 1.1265 1.1265 0.7222 0.7222 0.8085 0.8085 0.6584 0.6584 0.6331 0.0607 0.5378 0.5378 0.4791 0.3995 0.3995 0.3731 0.1760 0.1669 0.1679 0.1690 0.2227 0.3299 0.3197 0.2971 0.2958 0.2857 0.2694 0.2694 0.2417 0.2434 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.98273590 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403813.43717390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79916918 PAW double counting = 61740.11530535 -60118.53712479 entropy T*S EENTRO = -0.00036220 eigenvalues EBANDS = -2564.02282753 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03049233 eV energy without entropy = -416.03013013 energy(sigma->0) = -416.03037160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2843 total energy-change (2. order) :-0.1148389E-03 (-0.2439381E-07) number of electron 674.0000010 magnetization -0.0021073 augmentation part 200.2405602 magnetization -0.0004170 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.008696 electrons x Angstroem Tr[quadrupol] -14345.795856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.618515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34573E-03 rms(broyden)= 0.34432E-03 rms(prec ) = 0.35783E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2564 11.1180 10.0085 4.8503 3.1021 2.1535 1.7885 1.7293 1.2119 1.2119 1.1218 1.1218 0.9025 0.9025 0.7552 0.7552 0.6864 0.6864 0.0476 0.5660 0.5579 0.5250 0.5250 0.4108 0.3986 0.3746 0.1758 0.1668 0.1679 0.1690 0.3375 0.2224 0.3248 0.3031 0.2942 0.2942 0.2793 0.2692 0.2692 0.2417 0.2433 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.03381026 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403813.44829380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79916373 PAW double counting = 61740.12764718 -60118.54912774 entropy T*S EENTRO = -0.00036543 eigenvalues EBANDS = -2564.06322701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03060717 eV energy without entropy = -416.03024174 energy(sigma->0) = -416.03048536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4109 total energy-change (2. order) :-0.2668996E-03 (-0.1077441E-06) number of electron 674.0000010 magnetization -0.0010720 augmentation part 200.2404837 magnetization 0.0000454 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.008780 electrons x Angstroem Tr[quadrupol] -14345.794718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.572074 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29020E-03 rms(broyden)= 0.28852E-03 rms(prec ) = 0.34421E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2641 11.1239 10.0083 5.6342 3.2883 2.0734 1.9223 1.6778 1.1466 1.1466 1.1778 1.1778 0.9745 0.9745 0.7706 0.7706 0.0457 0.6798 0.6798 0.5944 0.5944 0.5099 0.5099 0.4843 0.4203 0.3813 0.3670 0.1756 0.1669 0.1679 0.1690 0.3302 0.2225 0.3209 0.2976 0.2976 0.2912 0.2693 0.2693 0.2388 0.2512 0.2435 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.08025082 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403813.49129639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79913703 PAW double counting = 61740.14050613 -60118.56199018 entropy T*S EENTRO = -0.00036505 eigenvalues EBANDS = -2564.06690208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03087407 eV energy without entropy = -416.03050902 energy(sigma->0) = -416.03075239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3515 total energy-change (2. order) :-0.1186998E-03 (-0.5878292E-07) number of electron 674.0000010 magnetization -0.0017846 augmentation part 200.2404664 magnetization -0.0010710 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.008165 electrons x Angstroem Tr[quadrupol] -14345.809359 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.215304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45660E-03 rms(broyden)= 0.45551E-03 rms(prec ) = 0.63487E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2722 11.1315 9.8980 6.3458 3.3852 2.0234 2.0234 1.6717 1.2301 1.2301 1.3756 1.1563 0.9090 0.9090 0.7657 0.7657 0.8544 0.6587 0.6587 0.6378 0.0302 0.5105 0.5105 0.4960 0.4632 0.3958 0.3821 0.1756 0.1669 0.1679 0.1690 0.3530 0.3284 0.2217 0.3186 0.2969 0.2967 0.2850 0.2693 0.2685 0.2329 0.2507 0.2409 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.43702079 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403813.50909793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79913842 PAW double counting = 61740.15163130 -60118.57305756 entropy T*S EENTRO = -0.00036308 eigenvalues EBANDS = -2564.40605036 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03099277 eV energy without entropy = -416.03062969 energy(sigma->0) = -416.03087174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.9695228E-04 (-0.5492508E-07) number of electron 674.0000010 magnetization -0.0025356 augmentation part 200.2404523 magnetization -0.0017711 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.008263 electrons x Angstroem Tr[quadrupol] -14345.814189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.094616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17352E-03 rms(broyden)= 0.17069E-03 rms(prec ) = 0.18863E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2893 11.4059 8.9273 7.8135 3.5078 2.1794 1.9434 1.9434 1.5422 1.1673 1.1673 1.0764 0.9879 0.9879 0.9793 0.7728 0.7728 0.6496 0.6496 0.6434 0.6434 0.0326 0.5133 0.5133 0.5043 0.4009 0.4009 0.3732 0.1756 0.1669 0.1678 0.1690 0.3300 0.3210 0.2180 0.2260 0.3027 0.2978 0.2921 0.2921 0.2693 0.2687 0.2493 0.2415 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.55770907 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403813.49807272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79902157 PAW double counting = 61740.14070511 -60118.56194314 entropy T*S EENTRO = -0.00036432 eigenvalues EBANDS = -2564.53793096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03108972 eV energy without entropy = -416.03072541 energy(sigma->0) = -416.03096828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3540 total energy-change (2. order) :-0.7246024E-04 (-0.6928298E-07) number of electron 674.0000010 magnetization -0.0007046 augmentation part 200.2404593 magnetization 0.0001117 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.008575 electrons x Angstroem Tr[quadrupol] -14345.814265 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.072598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38610E-03 rms(broyden)= 0.38482E-03 rms(prec ) = 0.56057E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1714 11.5211 6.7137 3.4342 2.9175 2.2556 1.7899 1.7899 1.3341 1.3341 1.0305 1.0305 0.9322 0.9322 0.7537 0.6219 0.6219 0.6995 0.0351 0.5666 0.5666 0.5012 0.5012 0.4595 0.3982 0.3691 0.1947 0.1666 0.1685 0.1677 0.3301 0.3260 0.2343 0.2426 0.2436 0.2528 0.3031 0.2922 0.2818 0.2696 0.2744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.57972683 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403813.48046730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79889151 PAW double counting = 61740.12750177 -60118.54862853 entropy T*S EENTRO = -0.00036562 eigenvalues EBANDS = -2564.57760648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03116218 eV energy without entropy = -416.03079657 energy(sigma->0) = -416.03104031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2553 total energy-change (2. order) :-0.1402236E-04 (-0.1163694E-07) number of electron 674.0000010 magnetization -0.0004687 augmentation part 200.2404416 magnetization -0.0001494 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.008667 electrons x Angstroem Tr[quadrupol] -14345.815705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.047522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25693E-03 rms(broyden)= 0.25504E-03 rms(prec ) = 0.38213E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1749 11.6068 6.9600 3.4412 2.9952 2.2514 1.8716 1.8716 1.4390 1.4390 1.0288 1.0288 0.9337 0.9337 0.8274 0.0324 0.7072 0.5812 0.5812 0.6230 0.5649 0.5649 0.5029 0.5029 0.4074 0.3910 0.1903 0.1668 0.1685 0.1676 0.3562 0.3295 0.3238 0.3028 0.2310 0.2497 0.2419 0.2429 0.2888 0.2796 0.2744 0.2688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.60480271 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403813.49738308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79898546 PAW double counting = 61740.14283620 -60118.56398564 entropy T*S EENTRO = -0.00036565 eigenvalues EBANDS = -2564.58585185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03117621 eV energy without entropy = -416.03081055 energy(sigma->0) = -416.03105432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2567 total energy-change (2. order) :-0.1581488E-04 (-0.1565907E-07) number of electron 674.0000010 magnetization 0.0004109 augmentation part 200.2404438 magnetization 0.0006320 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.008704 electrons x Angstroem Tr[quadrupol] -14345.814129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.073697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15977E-03 rms(broyden)= 0.15671E-03 rms(prec ) = 0.22886E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1864 11.6768 7.4158 3.3540 3.3540 2.2771 2.2771 1.5330 1.5330 1.5455 1.0020 1.0020 0.9125 0.9125 0.9549 0.6433 0.6433 0.7233 0.6888 0.0289 0.5710 0.5710 0.4960 0.4960 0.4287 0.3985 0.3724 0.1840 0.1685 0.1668 0.1676 0.2175 0.3321 0.3295 0.3110 0.3027 0.2406 0.2429 0.2485 0.2681 0.2708 0.2799 0.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.57862835 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403813.49532212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79897327 PAW double counting = 61740.14964423 -60118.57083473 entropy T*S EENTRO = -0.00036464 eigenvalues EBANDS = -2564.56170202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03119202 eV energy without entropy = -416.03082738 energy(sigma->0) = -416.03107047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2858 total energy-change (2. order) :-0.1851684E-04 (-0.2755512E-07) number of electron 674.0000010 magnetization -0.0003429 augmentation part 200.2404393 magnetization -0.0003736 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.008751 electrons x Angstroem Tr[quadrupol] -14345.812478 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.100199 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62247E-04 rms(broyden)= 0.53892E-04 rms(prec ) = 0.59917E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1945 11.7841 7.5722 3.6864 3.2106 2.4071 2.3244 1.6615 1.6615 1.4256 1.1801 1.1801 0.9591 0.8288 0.8288 0.8034 0.6854 0.6854 0.7258 0.0225 0.5685 0.5685 0.5238 0.4756 0.4756 0.4037 0.3805 0.1819 0.1684 0.1667 0.1676 0.2049 0.3490 0.3285 0.3306 0.2398 0.2429 0.2486 0.3012 0.3012 0.2897 0.2661 0.2709 0.2779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.55212609 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403813.49423559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79897402 PAW double counting = 61740.16711443 -60118.58841299 entropy T*S EENTRO = -0.00036445 eigenvalues EBANDS = -2564.53619770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03121054 eV energy without entropy = -416.03084609 energy(sigma->0) = -416.03108906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3014 total energy-change (2. order) :-0.1637229E-04 (-0.3605134E-07) number of electron 674.0000010 magnetization -0.0004522 augmentation part 200.2404477 magnetization -0.0003102 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.008772 electrons x Angstroem Tr[quadrupol] -14345.810625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.126617 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60765E-04 rms(broyden)= 0.52192E-04 rms(prec ) = 0.62185E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1952 11.8187 7.7770 3.7881 3.1737 2.7526 2.2776 1.6800 1.6800 1.3205 1.2561 1.2561 0.9563 0.8637 0.8637 0.8614 0.6621 0.6621 0.7256 0.0277 0.6156 0.5530 0.5530 0.4778 0.4778 0.4428 0.3993 0.3765 0.2006 0.1773 0.1667 0.1684 0.1676 0.3398 0.3277 0.3306 0.2391 0.2425 0.2479 0.2585 0.3017 0.2878 0.2878 0.2766 0.2692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.52570770 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403813.47723935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79887371 PAW double counting = 61740.16457982 -60118.58592172 entropy T*S EENTRO = -0.00036458 eigenvalues EBANDS = -2564.52664814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03122691 eV energy without entropy = -416.03086233 energy(sigma->0) = -416.03110538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2559 total energy-change (2. order) :-0.5043941E-05 (-0.1628493E-07) number of electron 674.0000010 magnetization -0.0004522 augmentation part 200.2404477 magnetization -0.0003102 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.008781 electrons x Angstroem Tr[quadrupol] -14345.809045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.152946 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.49937890 Ewald energy TEWEN = 353930.11915234 -Hartree energ DENC = -403813.46977032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79883768 PAW double counting = 61740.16684950 -60118.58819100 entropy T*S EENTRO = -0.00036468 eigenvalues EBANDS = -2564.50775769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03123195 eV energy without entropy = -416.03086727 energy(sigma->0) = -416.03111039 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9151 2 -73.9044 3 -73.9114 4 -73.9230 5 -73.9131 6 -73.9173 7 -73.9143 8 -73.9148 9 -73.9288 10 -73.9057 11 -73.9157 12 -73.9047 13 -73.9227 14 -73.9179 15 -73.9200 16 -73.9083 17 -74.4295 18 -74.4421 19 -74.4190 20 -74.4288 21 -74.4271 22 -74.4362 23 -74.4236 24 -74.4436 25 -74.4278 26 -74.4263 27 -74.4352 28 -74.4288 29 -74.4415 30 -74.4374 31 -74.4388 32 -74.4345 33 -74.4428 34 -74.4268 35 -74.4537 36 -74.4326 37 -74.4296 38 -74.4195 39 -74.4314 40 -74.4348 41 -74.4258 42 -74.4265 43 -74.4340 44 -74.4242 45 -74.4178 46 -74.4312 47 -74.4618 48 -74.4222 49 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.71844 E6 (eV) : -19.9452 E8 (eV) : -17.7732 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65233 1353.65233 1353.65233 Ewald 389415.70086388857.11289************ -369.72027 -204.69443 -16.24792 Hartree399661.71406399234.41930************ -236.49599 -189.54213 21.21864 E(xc) -2991.13094 -2991.45695 -3009.24458 -0.47869 -0.14842 -0.15574 Local ************************807273.44626 583.07449 399.25246 -10.81948 n-local 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-.175E+02 -.700E-04 -.486E-04 0.304E-03 ----------------------------------------------------------------------------------------------- -.454E+02 -.159E+02 0.934E+01 -.256E-12 0.853E-13 -.114E-10 0.454E+02 0.159E+02 -.924E+01 -.755E-04 -.294E-03 -.101E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99960 6.36598 0.02158 0.004541 -0.002612 -0.003159 9.61665 8.76685 0.01696 0.005187 0.000172 0.005974 8.23097 6.36709 0.02548 -0.000680 -0.004843 -0.015498 6.84314 8.76661 0.03244 -0.000660 0.000695 -0.008199 12.38378 3.96455 0.02215 0.005163 -0.003094 -0.008333 11.00158 1.56198 0.03211 0.000329 0.000794 -0.000229 9.61624 3.96488 0.02696 0.000248 -0.002943 -0.010636 2.68633 1.56369 0.01883 -0.002921 0.003250 -0.002318 15.15850 8.76649 0.03661 0.003595 -0.000500 -0.001440 13.77010 6.36803 0.01899 0.003354 -0.002036 -0.003472 12.38497 8.76635 0.02406 0.002907 0.000336 0.007722 5.45774 6.36705 0.02191 0.000407 -0.004703 -0.012523 8.22939 1.56268 0.02855 0.000192 0.001611 -0.000678 6.84594 3.96370 0.02451 -0.002145 0.001231 -0.008181 5.45828 1.56275 0.02503 0.003746 0.001845 -0.005284 4.07130 3.96404 0.01641 0.002727 0.000795 -0.014459 12.38514 7.16068 2.31852 0.000330 -0.004494 0.001471 11.00052 4.75616 2.32179 -0.008309 0.001001 -0.001844 9.61630 7.16329 2.31733 -0.006405 0.001844 -0.000796 13.76947 4.75870 2.30505 0.013307 0.003472 0.010900 11.00125 9.56004 2.32413 -0.005430 -0.004942 0.007478 4.07234 2.35846 2.31460 -0.004740 -0.003032 -0.012930 8.23249 9.56317 2.31717 -0.004338 -0.009110 0.008362 12.38730 2.35341 2.32080 0.003318 0.001259 0.000745 8.22998 4.75907 2.31837 -0.005776 0.009464 -0.003456 6.84067 7.15916 2.32164 0.001742 0.002151 0.005222 5.45615 4.75655 2.30824 -0.000305 0.012141 0.020263 15.15848 7.15803 2.32228 0.006941 -0.008265 0.008344 9.61727 2.35308 2.32512 0.001393 -0.001329 -0.000859 13.77076 9.55903 2.32917 0.004527 -0.000633 0.000657 6.84420 2.35719 2.32298 -0.005763 -0.003591 -0.005672 16.54459 9.55067 2.34090 0.003020 -0.010062 0.005393 5.45871 3.14651 4.57039 -0.017312 0.003020 -0.039199 4.06474 5.54801 4.55480 0.013808 0.000545 0.000352 2.67362 3.14703 4.56488 0.020949 0.005807 -0.005421 12.37989 5.54789 4.56942 -0.000418 -0.001564 -0.020224 6.84487 0.75350 4.58850 0.002253 -0.000043 -0.022122 10.99904 7.95367 4.58348 0.000296 -0.003032 -0.021090 4.06932 0.75550 4.58200 -0.004347 -0.005738 -0.021697 13.77111 7.95976 4.58007 -0.004612 -0.013189 -0.008912 9.61792 5.54959 4.57304 -0.012969 -0.003880 -0.015252 8.24011 3.14743 4.57594 -0.015410 0.010444 -0.003695 6.84004 5.55111 4.56438 -0.004101 -0.011995 0.019101 10.99973 3.14215 4.58572 -0.018011 0.018309 -0.017588 8.22783 7.96639 4.57020 0.000452 -0.019391 -0.011838 1.29464 0.74929 4.58961 0.000644 -0.010900 -0.019421 5.45654 7.94090 4.60697 -0.001814 -0.019351 -0.005268 9.61679 0.74711 4.59555 -0.006957 0.000556 -0.019615 6.84695 3.92681 6.84702 0.040146 0.006043 0.077646 5.45159 1.53687 6.88382 0.010960 0.018326 -0.015899 4.04363 3.92368 6.82583 0.032439 -0.018633 0.001860 8.22804 1.54028 6.89255 -0.006158 0.027591 0.033149 5.44984 6.33319 6.87134 -0.014295 -0.048207 0.081297 15.14918 8.74799 6.89705 -0.002529 0.000246 -0.004438 13.74855 6.35122 6.83914 -0.006001 -0.003745 0.015668 12.38064 8.74977 6.88784 -0.005550 0.000484 -0.010982 2.67401 1.53877 6.88293 0.003261 -0.007439 -0.012871 12.37303 3.94398 6.87777 -0.004502 -0.003052 -0.013956 10.99467 1.54331 6.89748 -0.005785 0.000643 -0.022811 9.61893 3.94382 6.88827 -0.086235 -0.009426 0.093109 9.61237 8.75113 6.88337 -0.009323 -0.019474 -0.022296 8.24005 6.36096 6.83404 -0.038327 -0.062055 0.080828 6.84293 8.75107 6.89304 0.004213 -0.013175 -0.025329 10.99656 6.34973 6.88257 -0.006313 -0.008800 -0.036234 8.38888 3.46593 9.49813 0.712059 -0.796368 3.208438 8.11173 5.30004 8.82601 0.663073 -0.793768 -0.358407 5.50377 4.86858 9.61993 0.446975 -0.014799 0.545001 4.74532 6.23675 9.61495 0.041882 0.357265 0.432425 7.90473 5.41994 9.78398 -0.919267 1.906758 2.167488 4.79999 5.37799 9.17941 -0.530455 0.037510 -0.825108 8.58148 3.38554 10.62116 0.273110 -2.803232 -3.839137 6.31140 4.46214 11.27853 -0.322203 -1.086767 0.473364 7.76440 4.50359 11.26594 -0.243130 3.408603 -1.773480 ----------------------------------------------------------------------------------- total drift: -0.000433 -0.000093 0.000461 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.7496729655 eV energy without entropy= -453.7493082817 energy(sigma->0) = -453.74955140 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.203 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.215 7.201 7.791 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.272 7.198 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.272 7.197 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 0.274 7.196 7.835 25 0.365 0.273 7.198 7.836 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.197 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.834 30 0.366 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.197 7.835 33 0.366 0.274 7.197 7.837 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.195 7.837 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.364 0.271 7.198 7.834 39 0.365 0.272 7.198 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.273 7.199 7.837 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.197 7.837 44 0.366 0.273 7.199 7.838 45 0.365 0.273 7.201 7.839 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.191 7.830 48 0.365 0.273 7.198 7.836 49 0.375 0.217 7.215 7.807 50 0.375 0.214 7.204 7.793 51 0.370 0.213 7.211 7.794 52 0.376 0.216 7.201 7.793 53 0.358 0.217 7.199 7.774 54 0.374 0.212 7.207 7.794 55 0.376 0.215 7.209 7.799 56 0.376 0.215 7.202 7.792 57 0.375 0.215 7.202 7.792 58 0.376 0.214 7.203 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.218 7.206 7.799 61 0.376 0.215 7.202 7.792 62 0.380 0.223 7.212 7.814 63 0.373 0.212 7.206 7.791 64 0.375 0.214 7.203 7.792 65 0.939 0.425 0.227 1.590 66 1.137 0.705 0.345 2.188 67 1.163 0.673 0.358 2.194 68 1.188 0.641 0.361 2.189 69 0.148 0.640 0.000 0.788 70 0.147 0.643 0.000 0.789 71 0.152 0.632 0.000 0.783 72 0.154 0.628 0.000 0.782 73 0.519 0.670 0.109 1.298 -------------------------------------------------- tot 29.23 21.26 462.23 512.72 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 0.000 0.000 -0.000 -0.000 44 0.000 0.000 -0.000 -0.000 45 0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 0.000 0.000 0.000 66 0.000 0.000 -0.000 0.000 67 -0.000 -0.000 0.000 -0.000 68 -0.000 0.000 -0.000 -0.000 69 0.000 -0.000 0.000 -0.000 70 0.000 0.000 -0.000 0.000 71 0.000 0.000 0.000 0.000 72 -0.000 -0.000 0.000 -0.000 73 0.000 0.000 -0.000 0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5621.881 User time (sec): 4522.186 System time (sec): 1099.695 Elapsed time (sec): 5624.103 Maximum memory used (kb): 213516. Average memory used (kb): N/A Minor page faults: 220916 Major page faults: 0 Voluntary context switches: 3389